3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H27FN8O5 — CID 59461303

About 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461303) has the molecular formula C25H27FN8O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59461303
• Molecular Formula: C25H27FN8O5
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.21
• IUPAC Name: 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C25H27FN8O5/c1-14(24(37)33-8-6-31(2)7-9-33)29-23(36)19-11-17(30-21-16(26)13-28-34(19)21)22(35)27-12-15-4-5-20-18(10-15)32(3)25(38)39-20/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,27,35)(H,29,36)/t14-/m0/s1
• InChIKey: SDQVPMSWKMSDTH-AWEZNQCLSA-N
• XLogP: 0.14
• TPSA: 147.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461303) is 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCN(C)CC1.

What is the InChIKey of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is SDQVPMSWKMSDTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27FN8O5/c1-14(24(37)33-8-6-31(2)7-9-33)29-23(36)19-11-17(30-21-16(26)13-28-34(19)21)22(35)27-12-15-4-5-20-18(10-15)32(3)25(38)39-20/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,27,35)(H,29,36)/t14-/m0/s1.

What are the key properties of 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 538.54 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).